Information card for entry 1548863

Structure parameters

• Formula: C46.5 H39 Cl N O2 P
• Calculated formula: C46.5 H39 Cl N O2 P
• SMILES: P1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)N([C@H](c1cc2ccccc2c2ccccc12)c1cc(cc(c1)C)C)C(C)C.ClCCl
• Title of publication: Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure-selectivity relationship.
• Authors of publication: Ardkhean, Ruchuta; Mortimore, Mike; Paton, Robert S.; Fletcher, Stephen P.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2628 - 2632
• a: 13.9275 ± 0.0001 Å
• b: 18.6673 ± 0.0001 Å
• c: 15.2746 ± 0.0001 Å
• α: 90°
• β: 110.757 ± 0.0008°
• γ: 90°
• Cell volume: 3713.47 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No